2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide

C19H18BrNOS3 — CID 54610956

IUPAC2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide
SMILESCS/C(=C\c1sc2ccccc2[n+]1C)SCC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C19H18NOS3.BrH/c1-20-15-10-6-7-11-17(15)24-18(20)12-19(22-2)23-13-16(21)14-8-4-3-5-9-14;/h3-12H,13H2,1-2H3;1H/q+1;/p-1/b19-12+;
InChIKeyCKBCOIHAKBKPCN-NNTHFVATSA-M
MW452.46 g/mol
LogP2.01
Rot. Bonds6

About 2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide

2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide (PubChem CID 54610956) has the molecular formula C19H18BrNOS3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide
PubChem CID54610956
Molecular FormulaC19H18BrNOS3
Molecular Weight452.46 g/mol
Exact Mass450.97
IUPAC Name2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide
SMILESCS/C(=C\c1sc2ccccc2[n+]1C)SCC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C19H18NOS3.BrH/c1-20-15-10-6-7-11-17(15)24-18(20)12-19(22-2)23-13-16(21)14-8-4-3-5-9-14;/h3-12H,13H2,1-2H3;1H/q+1;/p-1/b19-12+;
InChIKeyCKBCOIHAKBKPCN-NNTHFVATSA-M
XLogP2.01
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl benzoate chloride
CID 70617496
(2Z)-3-ethyl-2-[(E)-2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole perchlorate
CID 159254244
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
(2E)-2-[8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-7-[(Z)-(3-methylidene-1,3-benzothiazol-3-ium-2-ylidene)methyl]oct-7-enylidene]-3-methylidene-1,3-benzothiazol-3-ium
CID 59972305
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
S-phenacyl 2,2-dimethylpropanethioate
CID 161413927
(E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one
CID 177476692
dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium
CID 15311920
2-[6-[2-(4-bromophenyl)-2-oxoethyl]-1-methylpyridin-1-ium-2-yl]-1-phenylethanone
CID 22719854
S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene
CID 143157844
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
2-ethylsulfanyl-1-phenylethanone
CID 2776060

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide?
The IUPAC name of 2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide (CID 54610956) is 2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide.
What is the SMILES notation for 2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide?
The canonical SMILES for 2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide is CS/C(=C\c1sc2ccccc2[n+]1C)SCC(=O)c1ccccc1.[Br-].
What is the InChIKey of 2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide?
The InChIKey is CKBCOIHAKBKPCN-NNTHFVATSA-M. The full InChI is InChI=1S/C19H18NOS3.BrH/c1-20-15-10-6-7-11-17(15)24-18(20)12-19(22-2)23-13-16(21)14-8-4-3-5-9-14;/h3-12H,13H2,1-2H3;1H/q+1;/p-1/b19-12+;.
What are the key properties of 2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide?
2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide has a molecular weight of 452.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-methylsulfanylethenyl]sulfanyl-1-phenylethanone bromide is sourced from PubChem (CID 54610956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).